UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35895196
35895196
13554994
13554994
13554996
13554996

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4S,8aR,8bS)-4-(4-methylbenzoyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrro (3aS,4S,8aR,8bS)-4-(4-methylbenz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.02 9.87 -8.53 0 5 0 58 442.437 4 ↓
Ref Reference (pH 7) 4.02 9.81 -19.65 0 5 0 58 442.437 4 ↓
Mid Mid (pH 6-8) 4.02 12.11 -42.85 1 5 1 59 443.445 4 ↓

Analogs

35895194
35895194
13554994
13554994
13554996
13554996

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4R,8aR,8bS)-4-(4-methylbenzoyl)-2-[3-(trifluoromethyl)phenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrro (3aS,4R,8aR,8bS)-4-(4-methylbenz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.02 9.78 -12.15 0 5 0 58 442.437 4 ↓
Ref Reference (pH 7) 4.02 9.32 -10.26 0 5 0 58 442.437 4 ↓
Mid Mid (pH 6-8) 4.02 12.35 -56.35 1 5 1 59 443.445 4 ↓

Analogs

13555669
13555669

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Popular Name: (3aR,4S,8aR,8bS)-2-(2,3-dichlorophenyl)-4-(4-fluorobenzoyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4- (3aR,4S,8aR,8bS)-2-(2,3-dichloro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.12 9.53 -22.34 0 5 0 58 447.293 3 ↓
Ref Reference (pH 7) 4.12 9.39 -11.79 0 5 0 58 447.293 3 ↓
Mid Mid (pH 6-8) 4.12 11.89 -54.97 1 5 1 59 448.301 3 ↓

Analogs

35895250
35895250
13555833
13555833
13555839
13555839

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.17 9.21 -17.16 0 7 0 84 436.439 5 ↓
Mid Mid (pH 6-8) 3.17 11.73 -59.34 1 7 1 85 437.447 5 ↓

Analogs

35895248
35895248
13555833
13555833
13555839
13555839

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.17 10.76 -23.08 0 7 0 84 436.439 5 ↓
Mid Mid (pH 6-8) 3.17 11.61 -48.84 1 7 1 85 437.447 5 ↓
Mid Mid (pH 6-8) 3.17 11.72 -52.24 1 7 1 85 437.447 5 ↓

Analogs

13557033
13557033
13557036
13557036

Draw Identity 99% 90% 80% 70%

Popular Name: (3aS,4S,8aR,8bS)-4-benzoyl-2-(2,3-dichlorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrroliz (3aS,4S,8aR,8bS)-4-benzoyl-2-(2,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.96 9.59 -10.12 0 5 0 58 429.303 3 ↓
Ref Reference (pH 7) 3.96 9.44 -19.12 0 5 0 58 429.303 3 ↓
Mid Mid (pH 6-8) 3.96 11.84 -41.55 1 5 1 59 430.311 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-[(3aR,4S,8aS,8bR)-4-benzoyl-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-2-yl]p [4-[(3aR,4S,8aS,8bR)-4-benzoyl-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.25 9.03 -22.7 0 7 0 84 418.449 5 ↓

Parameters Provided:

ring.id = 1909
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 1909 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=1909&filter.purchasability=annotated

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